3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C20H29N5O4 — CID 45106403

IUPAC3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C20H29N5O4/c1-12-15(6-7-16(26)27)13(2)25-18(21-12)22-17(23-25)14-8-10-24(11-9-14)19(28)29-20(3,4)5/h14H,6-11H2,1-5H3,(H,26,27)
InChIKeyTZNIBLBYBCGHMO-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.87
Rot. Bonds4

About 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 45106403) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID45106403
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C20H29N5O4/c1-12-15(6-7-16(26)27)13(2)25-18(21-12)22-17(23-25)14-8-10-24(11-9-14)19(28)29-20(3,4)5/h14H,6-11H2,1-5H3,(H,26,27)
InChIKeyTZNIBLBYBCGHMO-UHFFFAOYSA-N
XLogP2.87
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 45106403) is 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is Cc1nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c(C)c1CCC(=O)O.
What is the InChIKey of 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is TZNIBLBYBCGHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-12-15(6-7-16(26)27)13(2)25-18(21-12)22-17(23-25)14-8-10-24(11-9-14)19(28)29-20(3,4)5/h14H,6-11H2,1-5H3,(H,26,27).
What are the key properties of 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 45106403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).